5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid

C12H9ClFNO2S — CID 79419637

IUPAC5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Cl)cs2)ccc1F
InChIInChI=1S/C12H9ClFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyOBVCRIXLMCMATA-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.85
Rot. Bonds4

About 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid

5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 79419637) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
PubChem CID79419637
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(Cl)cs2)ccc1F
InChIInChI=1S/C12H9ClFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyOBVCRIXLMCMATA-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid (CID 79419637) is 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid is O=C(O)c1cc(NCc2cc(Cl)cs2)ccc1F.
What is the InChIKey of 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is OBVCRIXLMCMATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c13-7-3-9(18-6-7)5-15-8-1-2-11(14)10(4-8)12(16)17/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 79419637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).